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Molecule
4-Chloro-5-Methoxypyrimidine
CAS: 695-85-2 · C5H5ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 695-85-2
- Molecular Formula
- C5H5ClN2O
- Molecular Mass
- 144.56 g/mol
Identifiers
CAS Registry Number
695-85-2
SMILES
COc1cncnc1Cl
InChI Key
CTMIYYREUVYVEL-UHFFFAOYSA-N
InChI
InChI=1S/C5H5ClN2O/c1-9-4-2-7-3-8-5(4)6/h2-3H,1H3
Names and Synonyms
- 4-Chloro-5-Methoxypyrimidine Systematic Name
- Pyrimidine, 4-chloro-5-methoxy- Synonym
- 4-Chloro-5-methoxypyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.56 g/mol | CAS Common Chemistry |
| 144.56099999999998 g/mol | RDKit | |
| 144.561 g/mol | RDKit | |
| 144.558 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=CN=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H5ClN2O/c1-9-4-2-7-3-8-5(4)6/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CTMIYYREUVYVEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63-64 °C (sublm) | CAS Common Chemistry |
| Name | 4-Chloro-5-methoxypyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.010000000000005 Ų | RDKit |
| 35.01 Ų | RDKit | |
| 33.95 Ų | chempirical lib | |
| LogP | 1.1385999999999998 | RDKit |
| 1.1386 | RDKit | |
| Molar Refractivity | 33.594 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 144.00904046 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 144.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5ClN2O.
